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1

General Questions and Answers / Re: the formation energy defect of BaZrS3 perovskite

« on: June 22, 2016, 02:39 »

Dear Zh,

thank you for your reply,
i will follow the steps to calculate the  vacancies formation energie. But what about the other defects, do you have an idea about the steps i should follow? and how can we determine the range of chimical potentials.

Regards,

2

General Questions and Answers / the formation energy defect of BaZrS3 perovskite

« on: June 21, 2016, 05:02 »

i want to calculate the defects formation energy Ef[Xq]=Etot[Xq]−Etot[bulk]−∑iniμi+(qEVBM+Δμe)+Ecorr of the compound BaZrS3 based on the article enclosed, first of all they calculated We first calculated the formation energies for charge-neutral defects as a function of chemical potential, and then, the formation energy versus the fermi level. I've read the tutorial http://docs.quantumwise.com/tutorials/charged_defects.html but i couldn't understand well. Can you please explain in details please the steps that i can follow to calculate each term, especially that the compound has 12 defects: three vacancies (V (Ba) , V (Zr) , V (S) ), three interstitials (Bai , Zri , Si ), two cation substitutions (Ba (Zr) , Zr (Ba) ), and four antisite substitutions (Ba (S) , Zr (S) , S (Ba) , and S (Zr) )

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thank you in advance,
Regards,